3,5-dioxohexan-2-yl prop-2-enoate

C9H12O4 — CID 20532556

IUPAC3,5-dioxohexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(=O)CC(C)=O
InChIInChI=1S/C9H12O4/c1-4-9(12)13-7(3)8(11)5-6(2)10/h4,7H,1,5H2,2-3H3
InChIKeyHJTOJDOIVLXTLP-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds5

About 3,5-dioxohexan-2-yl prop-2-enoate

3,5-dioxohexan-2-yl prop-2-enoate (PubChem CID 20532556) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3,5-dioxohexan-2-yl prop-2-enoate.

Molecular Properties

Compound Name3,5-dioxohexan-2-yl prop-2-enoate
PubChem CID20532556
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3,5-dioxohexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(=O)CC(C)=O
InChIInChI=1S/C9H12O4/c1-4-9(12)13-7(3)8(11)5-6(2)10/h4,7H,1,5H2,2-3H3
InChIKeyHJTOJDOIVLXTLP-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,5-dioxohexan-2-yl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxohexan-2-yl prop-2-enoate?
The IUPAC name of 3,5-dioxohexan-2-yl prop-2-enoate (CID 20532556) is 3,5-dioxohexan-2-yl prop-2-enoate.
What is the SMILES notation for 3,5-dioxohexan-2-yl prop-2-enoate?
The canonical SMILES for 3,5-dioxohexan-2-yl prop-2-enoate is C=CC(=O)OC(C)C(=O)CC(C)=O.
What is the InChIKey of 3,5-dioxohexan-2-yl prop-2-enoate?
The InChIKey is HJTOJDOIVLXTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-9(12)13-7(3)8(11)5-6(2)10/h4,7H,1,5H2,2-3H3.
What are the key properties of 3,5-dioxohexan-2-yl prop-2-enoate?
3,5-dioxohexan-2-yl prop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxohexan-2-yl prop-2-enoate is sourced from PubChem (CID 20532556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).